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ENAMINE-ZINC06881638

 MMsINC code: MMs01710025
Type: Neutral
Formula: C21H23NO3
SMILES:   O(C)c1ccc(cc1CC(=O)NC1CCCc2c1cccc2)C(=O)C
InChI:   InChI=1/C21H23NO3/c1-14(23)16-10-11-20(25-2)17(12-16)13-21(24)22-19-9-5-7-15-6-3-4-8-18(15)19/h3-4,6,8,10-12,19H,5,7,9,13H2,1-2H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -4.62389  SlogP: 3.72954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595899  Sterimol/B1: 2.41255  Sterimol/B2: 3.33393  Sterimol/B3: 4.99158
  Sterimol/B4: 6.96058  Sterimol/L: 16.3321 
 
 Surface and Volume Properties
  Accessible surface: 592.051  Positive charged surface: 395.609  Negative charged surface: 196.442  Volume: 338.375
  Hydrophobic surface: 516.863  Hydrophilic surface: 75.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.